MassBank.EU Collection: Special Cases
Description: The MassBank.EU list contains curated chemicals (Schymanski/Williams) associated with the literature/tentative/unknown and supporting information spectra available on MassBank.EU that are not available as part of the full MassBank collection of reference standard spectra. The aim of this list and collaborative curation effort is to streamline how compound databases and spectral libraries deal with structures and spectra with different degrees of structural uncertainty, including partially or fully undefined structures, tentatively identified (Level Scheme: http://pubs.acs.org/doi/full/10.1021/es5002105) transformation products and isomer mixes through to spectra commonly observed in samples. Enabling automated and open exchange (DOI: 10.1021/acs.est.7b01908) of this information will greatly help streamline non-target mass spectrometry interpretation efforts. This MassBank.EU collection consists of the databases Eawag Additional (EawagAddn), UFZ Additional (UFZAddn) and Literature Spectra (LitSpecs). This list is undergoing continuous curation/extension. The reference standard spectra associated with MassBank are available on all three MassBank servers: MassBank.EU (www.massbank.eu), MassBank.JP (www.massbank.jp) and MassBank of North America (http://mona.fiehnlab.ucdavis.edu/) as well as the Open Data collection and will be part of a separate curated list.
Number of Chemicals: 263